(6,7-dihydroxy-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate

C27H36O4 — CID 118691087

IUPAC(6,7-dihydroxy-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(C1)C(O)C(O)C1C3CC=C(c4ccccc4)C3(C)CCC12
InChIInChI=1S/C27H36O4/c1-16(28)31-18-11-13-27(3)21-12-14-26(2)19(17-7-5-4-6-8-17)9-10-20(26)23(21)25(30)24(29)22(27)15-18/h4-9,18,20-25,29-30H,10-15H2,1-3H3
InChIKeyMDVKYEXKJHQVHS-UHFFFAOYSA-N
MW424.58 g/mol
LogP4.60
Rot. Bonds2

About (6,7-dihydroxy-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate

(6,7-dihydroxy-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate (PubChem CID 118691087) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is (6,7-dihydroxy-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate.

Molecular Properties

Compound Name(6,7-dihydroxy-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
PubChem CID118691087
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name(6,7-dihydroxy-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(C1)C(O)C(O)C1C3CC=C(c4ccccc4)C3(C)CCC12
InChIInChI=1S/C27H36O4/c1-16(28)31-18-11-13-27(3)21-12-14-26(2)19(17-7-5-4-6-8-17)9-10-20(26)23(21)25(30)24(29)22(27)15-18/h4-9,18,20-25,29-30H,10-15H2,1-3H3
InChIKeyMDVKYEXKJHQVHS-UHFFFAOYSA-N
XLogP4.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6,7-dihydroxy-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate with MolForge

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Related Compounds

(3S,5S,6R,7R,9S,10R,13S,14S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
CID 118696638
(6,7,17-trihydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 118691093
[(3S,6R,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 160621845
[(3S,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 10202727
(2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-17-phenyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-17-ene
CID 130376997
[(3R,8R,9S,10R,13S,14S,16R,17S)-17-benzoyl-10,13-dimethyl-16-phenyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124898784
[(3S,10R,13S)-13-methyl-17-pyridin-3-yl-10-(trideuteriomethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 140959469
[(3S,5R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-(2-phenylethenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868030
3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-phenyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-4-methylcyclohexan-1-ol
CID 123673616
(E)-but-2-enedioic acid;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 87055578
[(5S,6R,8R,9S,10R,13S,14S)-17-acetyloxy-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134882960
[(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572891

Frequently Asked Questions

What is the IUPAC name of (6,7-dihydroxy-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate?
The IUPAC name of (6,7-dihydroxy-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate (CID 118691087) is (6,7-dihydroxy-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate.
What is the SMILES notation for (6,7-dihydroxy-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate?
The canonical SMILES for (6,7-dihydroxy-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate is CC(=O)OC1CCC2(C)C(C1)C(O)C(O)C1C3CC=C(c4ccccc4)C3(C)CCC12.
What is the InChIKey of (6,7-dihydroxy-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate?
The InChIKey is MDVKYEXKJHQVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4/c1-16(28)31-18-11-13-27(3)21-12-14-26(2)19(17-7-5-4-6-8-17)9-10-20(26)23(21)25(30)24(29)22(27)15-18/h4-9,18,20-25,29-30H,10-15H2,1-3H3.
What are the key properties of (6,7-dihydroxy-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate?
(6,7-dihydroxy-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate has a molecular weight of 424.58 g/mol, XLogP of 4.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dihydroxy-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate is sourced from PubChem (CID 118691087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).